(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H29ClO6 — CID 25168702

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H29ClO6/c1-3-9-31-14-18-12-20(26)17(10-16-7-5-15(4-2)6-8-16)11-19(18)25-24(30)23(29)22(28)21(13-27)32-25/h1,5-8,11-12,21-25,27-30H,4,9-10,13-14H2,2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyDJEZCKUBDXBQFT-RXFVIIJJSA-N
MW460.95 g/mol
LogP2.16
Rot. Bonds8

About (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25168702) has the molecular formula C25H29ClO6 and a molecular weight of 460.95 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID25168702
Molecular FormulaC25H29ClO6
Molecular Weight460.95 g/mol
Exact Mass460.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H29ClO6/c1-3-9-31-14-18-12-20(26)17(10-16-7-5-15(4-2)6-8-16)11-19(18)25-24(30)23(29)22(28)21(13-27)32-25/h1,5-8,11-12,21-25,27-30H,4,9-10,13-14H2,2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyDJEZCKUBDXBQFT-RXFVIIJJSA-N
XLogP2.16
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25168702) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is C#CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DJEZCKUBDXBQFT-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H29ClO6/c1-3-9-31-14-18-12-20(26)17(10-16-7-5-15(4-2)6-8-16)11-19(18)25-24(30)23(29)22(28)21(13-27)32-25/h1,5-8,11-12,21-25,27-30H,4,9-10,13-14H2,2H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 460.95 g/mol, XLogP of 2.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-ynoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25168702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).